additional_iterations | PurificationGeneral< MatrixType > | protected |
apply_inverse_poly_vector(const int it, VectorTypeReal &bounds_from_it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
apply_poly(const int it, real x)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
check_eigenvectors_at_the_end() | PurificationGeneral< MatrixType > | protectedvirtual |
check_homo_lumo_eigenvalues(real &eigVal, VectorType &eigVec, bool &is_homo, bool &is_lumo, const int iter) | PurificationGeneral< MatrixType > | protected |
check_new_stopping_criterion(const int it, const real XmX2_norm_it, const real XmX2_norm_itm2, const real XmX2_trace, int &stop, real &estim_order) | PurificationGeneral< MatrixType > | protectedvirtual |
check_standard_stopping_criterion(const real XmX2_norm, int &stop) | PurificationGeneral< MatrixType > | protectedvirtual |
check_stopping_criterion_iter | PurificationGeneral< MatrixType > | protected |
clear() | PurificationGeneral< MatrixType > | inlinevirtual |
compute_derivative(const int it, real x, real &DDf)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
compute_eigenvector(MatrixType const &M, std::vector< VectorType > &eigVec, std::vector< real > &eigVal, int it, bool is_homo) | PurificationGeneral< MatrixType > | protected |
compute_eigenvectors_in_each_iteration | PurificationGeneral< MatrixType > | protected |
compute_eigenvectors_in_this_SCF_cycle | PurificationGeneral< MatrixType > | protected |
compute_eigenvectors_without_diagonalization(int it, IterationInfo &iter_info) | PurificationGeneral< MatrixType > | protected |
compute_eigenvectors_without_diagonalization_last_iter_proj() | PurificationGeneral< MatrixType > | protected |
compute_eigenvectors_without_diagonalization_on_F(const MatrixType &F, int eigensolver_maxiter_for_F) | PurificationGeneral< MatrixType > | |
compute_spectrum_bounds() | PurificationGeneral< MatrixType > | protectedvirtual |
compute_X() | PurificationGeneral< MatrixType > | protectedvirtual |
computed_spectrum_bounds | PurificationGeneral< MatrixType > | protected |
constant_C | PurificationGeneral< MatrixType > | protected |
determine_iteration_for_eigenvectors() | PurificationGeneral< MatrixType > | protectedvirtual |
discard_homo_eigenvector() | PurificationGeneral< MatrixType > | protectedvirtual |
discard_lumo_eigenvector() | PurificationGeneral< MatrixType > | protectedvirtual |
EIG_ABS_GAP_HOMO_VEC | PurificationGeneral< MatrixType > | protected |
EIG_ABS_GAP_LUMO_VEC | PurificationGeneral< MatrixType > | protected |
EIG_REL_GAP_HOMO_VEC | PurificationGeneral< MatrixType > | protected |
EIG_REL_GAP_LUMO_VEC | PurificationGeneral< MatrixType > | protected |
eigensolver_accuracy | PurificationGeneral< MatrixType > | protected |
eigensolver_maxiter | PurificationGeneral< MatrixType > | protected |
eigenvalue_bounds_estimation() | PurificationGeneral< MatrixType > | protectedvirtual |
eigenvectors_iterative_method | PurificationGeneral< MatrixType > | protected |
eigenvectors_iterative_method_str | PurificationGeneral< MatrixType > | protected |
eigenvectors_method | PurificationGeneral< MatrixType > | protected |
eigenvectors_method_str | PurificationGeneral< MatrixType > | protected |
eigValHOMO | PurificationGeneral< MatrixType > | protected |
eigValLUMO | PurificationGeneral< MatrixType > | protected |
eigValOCC | PurificationGeneral< MatrixType > | protected |
eigValUNOCC | PurificationGeneral< MatrixType > | protected |
eigVecHOMORef | PurificationGeneral< MatrixType > | protected |
eigVecLUMORef | PurificationGeneral< MatrixType > | protected |
eigVecOCC | PurificationGeneral< MatrixType > | protected |
eigVecUNOCC | PurificationGeneral< MatrixType > | protected |
error_eig | PurificationGeneral< MatrixType > | protected |
error_per_it | PurificationGeneral< MatrixType > | protected |
error_sub | PurificationGeneral< MatrixType > | protected |
estimate_homo_lumo(const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace) | PurificationGeneral< MatrixType > | protected |
estimate_number_of_iterations(int &estim_num_iter)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
extract_computed_eigenpairs(std::vector< VectorType > &eigVecUNOCCref, std::vector< VectorType > &eigVecOCCref, std::vector< real > &eigValUNOCCref, std::vector< real > &eigValOCCref) | PurificationGeneral< MatrixType > | inline |
F | PurificationGeneral< MatrixType > | protected |
find_shifts_every_iter() | PurificationGeneral< MatrixType > | protected |
gammaStopEstim | PurificationGeneral< MatrixType > | protected |
gen_matlab_file_eigs(const char *filename) const | PurificationGeneral< MatrixType > | |
gen_matlab_file_nnz(const char *filename) const | PurificationGeneral< MatrixType > | |
gen_matlab_file_norm_diff(const char *filename) const | PurificationGeneral< MatrixType > | |
gen_matlab_file_threshold(const char *filename) const | PurificationGeneral< MatrixType > | |
gen_matlab_file_time(const char *filename) const | PurificationGeneral< MatrixType > | |
get_eigenvalue_estimates(const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace) | PurificationGeneral< MatrixType > | protected |
get_eigenvalue_of_F_from_eigv_of_Xi(real &eigVal, const VectorType &eigVec) | PurificationGeneral< MatrixType > | protected |
get_epsilon() | PurificationGeneral< MatrixType > | inlinestatic |
get_est_number_of_puri_iterations() | PurificationGeneral< MatrixType > | |
get_exact_number_of_puri_iterations() | PurificationGeneral< MatrixType > | |
get_go_back_X_iter_proj_method() const | PurificationGeneral< MatrixType > | inline |
get_int_eig_iter_method(string eigenvectors_iterative_method) | PurificationGeneral< MatrixType > | protected |
get_int_eig_method(string eigenvectors_method) | PurificationGeneral< MatrixType > | protected |
get_iterations_for_lumo_and_homo(int &chosen_iter_lumo, int &chosen_iter_homo) | PurificationGeneral< MatrixType > | protectedvirtual |
get_jump_over_X_iter_proj_method() const | PurificationGeneral< MatrixType > | inline |
get_max_double() | PurificationGeneral< MatrixType > | inlinestatic |
get_min_double() | PurificationGeneral< MatrixType > | inlinestatic |
get_nnz_X(size_t &nnzX) | PurificationGeneral< MatrixType > | inlineprotected |
get_nnz_X() | PurificationGeneral< MatrixType > | inlineprotected |
get_nnz_Xsq(size_t &nnzXsq) | PurificationGeneral< MatrixType > | inlineprotected |
get_nnz_Xsq() | PurificationGeneral< MatrixType > | inlineprotected |
get_number_of_occ_eigenvectors_to_compute() const | PurificationGeneral< MatrixType > | inline |
get_number_of_unocc_eigenvectors_to_compute() const | PurificationGeneral< MatrixType > | inline |
get_spectrum_bounds(real &eigmin, real &eigmax) | PurificationGeneral< MatrixType > | |
go_back_X_iter_proj_method | PurificationGeneral< MatrixType > | protected |
good_iterations_homo | PurificationGeneral< MatrixType > | protected |
good_iterations_lumo | PurificationGeneral< MatrixType > | protected |
homo_bounds | PurificationGeneral< MatrixType > | protected |
homo_bounds_F | PurificationGeneral< MatrixType > | protected |
homo_bounds_F_new | PurificationGeneral< MatrixType > | protected |
homo_bounds_X0 | PurificationGeneral< MatrixType > | protected |
info | PurificationGeneral< MatrixType > | |
initialize(const MatrixType &F_, const IntervalType &lumo_bounds_, const IntervalType &homo_bounds_, int maxit_, real error_sub_, real error_eig_, bool use_new_stopping_criterion_, NormType norm_truncation, NormType norm_stop_crit, int nocc_) | PurificationGeneral< MatrixType > | virtual |
initialized_flag | PurificationGeneral< MatrixType > | protected |
IntervalType typedef | PurificationGeneral< MatrixType > | |
is_initialized() const | PurificationGeneral< MatrixType > | inlineprotectedvirtual |
ITER_ERROR_VEC | PurificationGeneral< MatrixType > | protected |
iter_for_homo | PurificationGeneral< MatrixType > | protected |
iter_for_lumo | PurificationGeneral< MatrixType > | protected |
jump_over_X_iter_proj_method | PurificationGeneral< MatrixType > | protected |
lumo_bounds | PurificationGeneral< MatrixType > | protected |
lumo_bounds_F | PurificationGeneral< MatrixType > | protected |
lumo_bounds_F_new | PurificationGeneral< MatrixType > | protected |
lumo_bounds_X0 | PurificationGeneral< MatrixType > | protected |
map_bounds_to_0_1() | PurificationGeneral< MatrixType > | protected |
MatrixTypeWrapper typedef | PurificationGeneral< MatrixType > | |
maxit | PurificationGeneral< MatrixType > | protected |
nocc | PurificationGeneral< MatrixType > | protected |
normPuriStopCrit | PurificationGeneral< MatrixType > | protected |
normPuriTrunc | PurificationGeneral< MatrixType > | protected |
NormType typedef | PurificationGeneral< MatrixType > | |
number_of_occ_eigenvectors | PurificationGeneral< MatrixType > | protected |
number_of_unocc_eigenvectors | PurificationGeneral< MatrixType > | protected |
output_norms_and_traces(IterationInfo &iter_info) const | PurificationGeneral< MatrixType > | protected |
output_separate_total_times(PuriInfo &info) const | PurificationGeneral< MatrixType > | protected |
output_time_WriteAndReadAll() const | PurificationGeneral< MatrixType > | protected |
prepare_to_purification() | PurificationGeneral< MatrixType > | protectedvirtual |
prepare_to_purification_eigenvectors() | PurificationGeneral< MatrixType > | protectedvirtual |
projection_method_one_puri_iter(int current_iteration) | PurificationGeneral< MatrixType > | protected |
puri_is_prepared() const | PurificationGeneral< MatrixType > | inlineprotectedvirtual |
puri_is_prepared_flag | PurificationGeneral< MatrixType > | protected |
purification_process() | PurificationGeneral< MatrixType > | protectedvirtual |
PurificationGeneral() | PurificationGeneral< MatrixType > | inline |
PurificationStart() | PurificationGeneral< MatrixType > | virtual |
purify_bounds(const int it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
purify_X(const int it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
readFromTmpFile(MatrixType &A) const | PurificationGeneral< MatrixType > | protected |
real typedef | PurificationGeneral< MatrixType > | |
really_good_iterations_homo | PurificationGeneral< MatrixType > | protected |
really_good_iterations_lumo | PurificationGeneral< MatrixType > | protected |
return_constant_C(const int it, real &Cval)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
save_matrix_A_now(const MatrixType &A, string str) | PurificationGeneral< MatrixType > | protected |
save_matrix_now(string str) | PurificationGeneral< MatrixType > | protected |
save_other_iter_info(IterationInfo &iter_info, int it)=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
save_selected_eigenvector_to_file(const VectorType &v, int num, bool is_homo, int it=-1) | PurificationGeneral< MatrixType > | protected |
scf_step | PurificationGeneral< MatrixType > | protected |
set_compute_eigenvectors_in_each_iteration() | PurificationGeneral< MatrixType > | inline |
set_eigenvectors_params(string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_) | PurificationGeneral< MatrixType > | |
set_eigenvectors_params(string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_, bool use_prev_vector_as_initial_guess_, const std::vector< VectorType > &eigVecOCCRef, const std::vector< VectorType > &eigVecUNOCCRef) | PurificationGeneral< MatrixType > | |
set_eigenvectors_params_basic(string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, bool try_eigv_on_next_iteration_if_fail_, bool use_prev_vector_as_initial_guess_) | PurificationGeneral< MatrixType > | protected |
set_go_back_X_iter_proj_method(int val) | PurificationGeneral< MatrixType > | inline |
set_init_params()=0 | PurificationGeneral< MatrixType > | protectedpure virtual |
set_jump_over_X_iter_proj_method(int val) | PurificationGeneral< MatrixType > | inline |
set_number_of_eigenvectors_to_compute(const int occ, const int unocc) | PurificationGeneral< MatrixType > | inline |
set_spectrum_bounds(real eigmin, real eigmax) | PurificationGeneral< MatrixType > | |
set_truncation_parameters() | PurificationGeneral< MatrixType > | protectedvirtual |
SIGMA_HOMO_VEC | PurificationGeneral< MatrixType > | protected |
SIGMA_LUMO_VEC | PurificationGeneral< MatrixType > | protected |
spectrum_bounds | PurificationGeneral< MatrixType > | protected |
stopping_criterion(IterationInfo &iter_info, int &stop, real &estim_order) | PurificationGeneral< MatrixType > | protectedvirtual |
total_subspace_error(int it) | PurificationGeneral< MatrixType > | virtual |
truncate_matrix(real &thresh, int it) | PurificationGeneral< MatrixType > | protectedvirtual |
try_eigv_on_next_iteration_if_fail | PurificationGeneral< MatrixType > | protected |
unset_compute_eigenvectors_in_each_iteration() | PurificationGeneral< MatrixType > | inline |
use_new_stopping_criterion | PurificationGeneral< MatrixType > | protected |
use_prev_vector_as_initial_guess | PurificationGeneral< MatrixType > | protected |
vec_matrices_Xi | PurificationGeneral< MatrixType > | protected |
VecGap | PurificationGeneral< MatrixType > | protected |
VecPoly | PurificationGeneral< MatrixType > | protected |
VectorType typedef | PurificationGeneral< MatrixType > | |
VectorTypeInt typedef | PurificationGeneral< MatrixType > | |
VectorTypeReal typedef | PurificationGeneral< MatrixType > | |
writeToTmpFile(MatrixType &A) const | PurificationGeneral< MatrixType > | protected |
X | PurificationGeneral< MatrixType > | |
Xsq | PurificationGeneral< MatrixType > | |
~PurificationGeneral() | PurificationGeneral< MatrixType > | inlinevirtual |